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100757-15-1 | Benzoic acid, 3,5-dinitro-, 2-[5-chloro-1-[(diethylamino)methyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
CAS No: 100757-15-1 Catalog No: AG0002TW MDL No:
Product Description
Catalog Number:
AG0002TW
Chemical Name:
Benzoic acid, 3,5-dinitro-, 2-[5-chloro-1-[(diethylamino)methyl]-1,2-dihydro-2-oxo-3H-indol-3-ylidene]hydrazide
CAS Number:
100757-15-1
Molecular Formula:
C20H19ClN6O6
Molecular Weight:
474.8545
IUPAC Name:
N-[5-chloro-1-(diethylaminomethyl)-2-hydroxyindol-3-yl]imino-3,5-dinitrobenzamide
InChI:
InChI=1S/C20H19ClN6O6/c1-3-24(4-2)11-25-17-6-5-13(21)9-16(17)18(20(25)29)22-23-19(28)12-7-14(26(30)31)10-15(8-12)27(32)33/h5-10,29H,3-4,11H2,1-2H3
InChI Key:
MCOCQWGAZOFPEO-UHFFFAOYSA-N
SMILES:
CCN(CN1C(=O)C(=NNC(=O)c2cc(cc(c2)[N+](=O)[O-])[N+](=O)[O-])c2c1ccc(c2)Cl)CC
Properties
Complexity:
734
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
474.105g/mol
Formal Charge:
0
Heavy Atom Count:
33
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
474.858g/mol
Monoisotopic Mass:
474.105g/mol
Rotatable Bond Count:
6
Topological Polar Surface Area:
162A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
4.7
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